1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid

C11H12F3N3O3 — CID 155024372

IUPAC1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCN1CC(c2cnn(C)c2C(F)(F)F)C(C(=O)O)C1=O
InChIInChI=1S/C11H12F3N3O3/c1-16-4-6(7(9(16)18)10(19)20)5-3-15-17(2)8(5)11(12,13)14/h3,6-7H,4H2,1-2H3,(H,19,20)
InChIKeyJFONVTJZTOGUMF-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.70
Rot. Bonds2

About 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid

1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 155024372) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID155024372
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCN1CC(c2cnn(C)c2C(F)(F)F)C(C(=O)O)C1=O
InChIInChI=1S/C11H12F3N3O3/c1-16-4-6(7(9(16)18)10(19)20)5-3-15-17(2)8(5)11(12,13)14/h3,6-7H,4H2,1-2H3,(H,19,20)
InChIKeyJFONVTJZTOGUMF-UHFFFAOYSA-N
XLogP0.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

rac-(2R,3R)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 122155895
rac-(2R,3R)-1-cyclopropyl-2-(1,5-dimethyl-1H-pyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 122155900
ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 154618002
(3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 154618036
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 155024493
(3R,4S)-2-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid
CID 155392748
6-Methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylic acid
CID 156362931
ethyl (4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 174336326
(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide
CID 176038312
3-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutanoic acid
CID 79583676
3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 82662066
3-(1,3-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutanoic acid
CID 83094585

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid (CID 155024372) is 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid is CN1CC(c2cnn(C)c2C(F)(F)F)C(C(=O)O)C1=O.
What is the InChIKey of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JFONVTJZTOGUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-16-4-6(7(9(16)18)10(19)20)5-3-15-17(2)8(5)11(12,13)14/h3,6-7H,4H2,1-2H3,(H,19,20).
What are the key properties of 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid?
1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155024372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).